tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate

C25H23NO2 — CID 150096513

IUPACtert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(-c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C25H23NO2/c1-25(2,3)28-24(27)26-17-22(21-14-7-8-15-23(21)26)20-13-9-12-19(16-20)18-10-5-4-6-11-18/h4-17H,1-3H3
InChIKeyDUISACGMZPPTDI-UHFFFAOYSA-N
MW369.46 g/mol
LogP6.76
Rot. Bonds2

About tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate

tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate (PubChem CID 150096513) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
PubChem CID150096513
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(-c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C25H23NO2/c1-25(2,3)28-24(27)26-17-22(21-14-7-8-15-23(21)26)20-13-9-12-19(16-20)18-10-5-4-6-11-18/h4-17H,1-3H3
InChIKeyDUISACGMZPPTDI-UHFFFAOYSA-N
XLogP6.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
CID 163971727
CID 163971727
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
ethyl 3-phenylindole-1-carboxylate
CID 69433290
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
CID 167219665
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 3-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]indole-1-carboxylate
CID 142140134
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
CID 167219295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate (CID 150096513) is tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cccc(-c3ccccc3)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate?
The InChIKey is DUISACGMZPPTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2,3)28-24(27)26-17-22(21-14-7-8-15-23(21)26)20-13-9-12-19(16-20)18-10-5-4-6-11-18/h4-17H,1-3H3.
What are the key properties of tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate?
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate is sourced from PubChem (CID 150096513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).